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Thursday, August 11, 2011

CDK 1.4.1: the changes, the authors, and the reviewers

It seems I had forgotten to blog about the stable update for CDK 1.4, but here it is for 1.4.1 (download). I also finally get fed up with searching my blog each time for those git scripts for commit statistics to write up this post, so I now posted them in this gist. I also took the opportunity to now point to GitHub commit pages, rather than those on SourceForge.

As a decent stable update release, nothing much happened. A good part is atom types: I added a few myself, and the first bits of work of the patch by Nimish and Gilleain in Asad's team made it in. Nimish has done a great job over the summer to find the details (some details are still missing, such as hybridization info for many metallic elements) for atom types found in KEGG. Besides some minor code clean up, only one other thing happened. The addition of InChINumbersTool, which you can read about already in my book (see figure), but I'll be blogging about that pretty soon too.

The Blue Obelisk eXchange is an excellent place to ask questions like these, but it is welcome here too :)

You could have a look at CDK-Taverna, which has a reaction enumerator. I am not really familiar with the ChemAxon products (as I still have not found the time to have their licenses checked to see if they conflict with my own open source cheminformatics research), but guess this might be close to what you are looking for.

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